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[ CAS No. 863548-52-1 ] {[proInfo.proName]}

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Chemical Structure| 863548-52-1
Chemical Structure| 863548-52-1
Structure of 863548-52-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 863548-52-1 ]

CAS No. :863548-52-1 MDL No. :MFCD03419808
Formula : C5H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :XNTFQMKXUFFUQO-UHFFFAOYSA-N
M.W : 111.15 Pubchem ID :7019421
Synonyms :

Calculated chemistry of [ 863548-52-1 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.16
TPSA : 43.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : -0.87
Log Po/w (WLOGP) : -0.27
Log Po/w (MLOGP) : -0.53
Log Po/w (SILICOS-IT) : -0.05
Consensus Log Po/w : -0.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.38
Solubility : 46.6 mg/ml ; 0.419 mol/l
Class : Very soluble
Log S (Ali) : 0.43
Solubility : 300.0 mg/ml ; 2.7 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.78
Solubility : 18.4 mg/ml ; 0.166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 863548-52-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 863548-52-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 863548-52-1 ]
  • Downstream synthetic route of [ 863548-52-1 ]

[ 863548-52-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 98711-43-4 ]
  • [ 863548-52-1 ]
Reference: [1] Patent: WO2018/132372, 2018, A1, . Location in patent: Paragraph 00394
  • 2
  • [ 16034-46-1 ]
  • [ 863548-52-1 ]
Reference: [1] Patent: WO2018/132372, 2018, A1,
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